1-(4-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 513853
• 分子式: C22H33FN4O
• 平均质量: 388.5220232
• 单一同位素质量: 388.26383992
• SMILES: N1(CC(N2CCN(c3ccc(cc3)F)CC2)CCC1)C1CCN(C(=O)C)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H33FN4O/c1-18(28)24-11-8-21(9-12-24)27-10-2-3-22(17-27)26-15-13-25(14-16-26)20-6-4-19(23)5-7-20/h4-7,21-22H,2-3,8-17H2,1H3
• InChIKey: SBGJEQYVXFRQBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}piperidin-1-yl)ethanone
• 别名: 1'-acetyl-3-[4-(4-fluorophenyl)-1-piperazinyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7455511
• LogD (pH = 7.4): -0.35233054
• Log P: 1.8090208
• 摩尔折射率: 111.7057 cm^3
• 极化性: 42.66125 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.38
• LOG S: -1.7
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 3